GENERAL INFO

Title: 000207765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123346
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 27 N 3 O 5
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1393.13401000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7142 0.2484 2.6202 2.7272

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9231 -162.9451 -186.3617 1.5341 -27.0293 -11.3371

JOB |

Energies

Energy Value Units
SCF Done: -1393.13399819 Eh
Zero-point correction 0.460928 Eh
Thermal correction to Energy 0.490788 Eh
Thermal correction to Enthalpy 0.491732 Eh
Thermal correction to Gibbs Free Energy 0.398819 Eh
Sum of electronic and zero-point Energies -1392.673070 Eh
Sum of electronic and thermal Energies -1392.643210 Eh
Sum of electronic and thermal Enthalpies -1392.642266 Eh
Sum of electronic and thermal Free Energies -1392.735179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8861 -0.6212 -2.5033 2.7272

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1501 -166.3382 -186.1318 1.9059 24.0403 -13.5276

Report data Creative Commons License
This HTML file Creative Commons License